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98486-54-5 molecular structure
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1-methylcycloheptan-1-amine

ChemBase ID: 307920
Molecular Formular: C8H17N
Molecular Mass: 127.22728
Monoisotopic Mass: 127.13609955
SMILES and InChIs

SMILES:
C1(N)(C)CCCCCC1
Canonical SMILES:
CC1(N)CCCCCC1
InChI:
InChI=1S/C8H17N/c1-8(9)6-4-2-3-5-7-8/h2-7,9H2,1H3
InChIKey:
PIBQUPOHNJFBQR-UHFFFAOYSA-N

Cite this record

CBID:307920 http://www.chembase.cn/molecule-307920.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methylcycloheptan-1-amine
IUPAC Traditional name
1-methylcycloheptan-1-amine
Synonyms
(1-methylcycloheptyl)amine
CAS Number
98486-54-5
MDL Number
MFCD12067689

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 4025641 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1311897  LogD (pH = 7.4) -0.94525945 
Log P 1.898957  Molar Refractivity 40.1722 cm3
Polarizability 16.292534 Å3 Polar Surface Area 26.02 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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